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Ac3(PRh2)2

Alexandria ALEX

Alex-ID: agm005656756 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(PRh2)2
Alex-ID
agm005656756
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.12
ų
Cell a
4.1944
Å
Cell b
6.1286
Å
Cell c
8.5993
Å
α angle
100.02
°
β angle
90.00
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PRh2)2
Ac
3.00 · 33.3%
P
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.9485
eV/atom
Corrected total energy
-61.0873
eV
Raw total energy
-61.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

AcPRh AcPRh3 AcRh

Computed at

2023-06-27 22:58:04.651247

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656756).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005656756
data_agm005656756
_cell_length_a     4.19442
_cell_length_b     6.12864
_cell_length_c     8.59934
_cell_angle_alpha  100.01780
_cell_angle_beta   90.00000
_cell_angle_gamma  110.01084
_cell_volume       204.11908
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.66547 0.33094 0.67060 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33453 0.66906 0.32940 1.00000
  P1 P 0.61097 0.22194 0.28747 1.00000
  P2 P 0.38903 0.77806 0.71253 1.00000
  Rh1 Rh 0.71225 0.42450 0.07638 1.00000
  Rh2 Rh 0.28775 0.57550 0.92362 1.00000
  Rh3 Rh 0.93869 0.87738 0.62496 1.00000
  Rh4 Rh 0.06131 0.12262 0.37504 1.00000
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